[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] benzoate

C16H12N4O2S — CID 2739325

IUPAC[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] benzoate
SMILESNC(=NOC(=O)c1ccccc1)c1ccc(-c2csnn2)cc1
InChIInChI=1S/C16H12N4O2S/c17-15(19-22-16(21)13-4-2-1-3-5-13)12-8-6-11(7-9-12)14-10-23-20-18-14/h1-10H,(H2,17,19)
InChIKeyRVHHYZAPJVEQGY-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.68
Rot. Bonds4

About [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] benzoate

[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] benzoate (PubChem CID 2739325) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] benzoate.

Molecular Properties

Compound Name[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] benzoate
PubChem CID2739325
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] benzoate
SMILESNC(=NOC(=O)c1ccccc1)c1ccc(-c2csnn2)cc1
InChIInChI=1S/C16H12N4O2S/c17-15(19-22-16(21)13-4-2-1-3-5-13)12-8-6-11(7-9-12)14-10-23-20-18-14/h1-10H,(H2,17,19)
InChIKeyRVHHYZAPJVEQGY-UHFFFAOYSA-N
XLogP2.68
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] benzoate?
The IUPAC name of [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] benzoate (CID 2739325) is [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] benzoate.
What is the SMILES notation for [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] benzoate?
The canonical SMILES for [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] benzoate is NC(=NOC(=O)c1ccccc1)c1ccc(-c2csnn2)cc1.
What is the InChIKey of [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] benzoate?
The InChIKey is RVHHYZAPJVEQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c17-15(19-22-16(21)13-4-2-1-3-5-13)12-8-6-11(7-9-12)14-10-23-20-18-14/h1-10H,(H2,17,19).
What are the key properties of [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] benzoate?
[[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] benzoate has a molecular weight of 324.37 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-(thiadiazol-4-yl)phenyl]methylidene]amino] benzoate is sourced from PubChem (CID 2739325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).